GENERAL INFO

Title: Flufenoxuron_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344296
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H11ClF6N2O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2201.90289960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8098 -1.4170 -1.8178 10.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0319 -212.3035 -196.8374 15.3921 5.3513 3.6546

JOB |

Energies

Energy Value Units
SCF Done: -2201.90289960 Eh
Zero-point correction 0.288835 Eh
Thermal correction to Energy 0.316870 Eh
Thermal correction to Enthalpy 0.317814 Eh
Thermal correction to Gibbs Free Energy 0.224371 Eh
Sum of electronic and zero-point Energies -2201.614064 Eh
Sum of electronic and thermal Energies -2201.586029 Eh
Sum of electronic and thermal Enthalpies -2201.585085 Eh
Sum of electronic and thermal Free Energies -2201.678529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8098 -1.4170 -1.8178 10.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0319 -212.3035 -196.8374 15.3921 5.3513 3.6546

JOB |

Energies

Energy Value Units
SCF Done: -2201.90289960 Eh

Energy Value Units
HF -2201.9028996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8098 -1.4170 -1.8178 10.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0319 -212.3035 -196.8374 15.3921 5.3513 3.6546

JOB |

Energies

Energy Value Units
SCF Done: -2201.90289960 Eh

Energy Value Units
HF -2201.9028996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8098 -1.4170 -1.8178 10.0769

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0319 -212.3035 -196.8374 15.3921 5.3513 3.6546

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2202.02553121 Eh

Energy Value Units
HF -2202.0255312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6384 -1.4565 -1.7266 9.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7304 -211.0387 -195.4430 14.8969 5.0680 3.6195

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